File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwNone_GeomW3W3_sse4_1_single.c |
Location: | line 1032, column 5 |
Description: | Value stored to 'j_coord_offsetD' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: Coulomb |
55 | * VdW interaction: None |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
107 | real *charge; |
108 | __m128 dummy_mask,cutoff_mask; |
109 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
110 | __m128 one = _mm_set1_ps(1.0); |
111 | __m128 two = _mm_set1_ps(2.0); |
112 | x = xx[0]; |
113 | f = ff[0]; |
114 | |
115 | nri = nlist->nri; |
116 | iinr = nlist->iinr; |
117 | jindex = nlist->jindex; |
118 | jjnr = nlist->jjnr; |
119 | shiftidx = nlist->shift; |
120 | gid = nlist->gid; |
121 | shiftvec = fr->shift_vec[0]; |
122 | fshift = fr->fshift[0]; |
123 | facel = _mm_set1_ps(fr->epsfac); |
124 | charge = mdatoms->chargeA; |
125 | |
126 | /* Setup water-specific parameters */ |
127 | inr = nlist->iinr[0]; |
128 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
129 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
130 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
131 | |
132 | jq0 = _mm_set1_ps(charge[inr+0]); |
133 | jq1 = _mm_set1_ps(charge[inr+1]); |
134 | jq2 = _mm_set1_ps(charge[inr+2]); |
135 | qq00 = _mm_mul_ps(iq0,jq0); |
136 | qq01 = _mm_mul_ps(iq0,jq1); |
137 | qq02 = _mm_mul_ps(iq0,jq2); |
138 | qq10 = _mm_mul_ps(iq1,jq0); |
139 | qq11 = _mm_mul_ps(iq1,jq1); |
140 | qq12 = _mm_mul_ps(iq1,jq2); |
141 | qq20 = _mm_mul_ps(iq2,jq0); |
142 | qq21 = _mm_mul_ps(iq2,jq1); |
143 | qq22 = _mm_mul_ps(iq2,jq2); |
144 | |
145 | /* Avoid stupid compiler warnings */ |
146 | jnrA = jnrB = jnrC = jnrD = 0; |
147 | j_coord_offsetA = 0; |
148 | j_coord_offsetB = 0; |
149 | j_coord_offsetC = 0; |
150 | j_coord_offsetD = 0; |
151 | |
152 | outeriter = 0; |
153 | inneriter = 0; |
154 | |
155 | for(iidx=0;iidx<4*DIM3;iidx++) |
156 | { |
157 | scratch[iidx] = 0.0; |
158 | } |
159 | |
160 | /* Start outer loop over neighborlists */ |
161 | for(iidx=0; iidx<nri; iidx++) |
162 | { |
163 | /* Load shift vector for this list */ |
164 | i_shift_offset = DIM3*shiftidx[iidx]; |
165 | |
166 | /* Load limits for loop over neighbors */ |
167 | j_index_start = jindex[iidx]; |
168 | j_index_end = jindex[iidx+1]; |
169 | |
170 | /* Get outer coordinate index */ |
171 | inr = iinr[iidx]; |
172 | i_coord_offset = DIM3*inr; |
173 | |
174 | /* Load i particle coords and add shift vector */ |
175 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
176 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
177 | |
178 | fix0 = _mm_setzero_ps(); |
179 | fiy0 = _mm_setzero_ps(); |
180 | fiz0 = _mm_setzero_ps(); |
181 | fix1 = _mm_setzero_ps(); |
182 | fiy1 = _mm_setzero_ps(); |
183 | fiz1 = _mm_setzero_ps(); |
184 | fix2 = _mm_setzero_ps(); |
185 | fiy2 = _mm_setzero_ps(); |
186 | fiz2 = _mm_setzero_ps(); |
187 | |
188 | /* Reset potential sums */ |
189 | velecsum = _mm_setzero_ps(); |
190 | |
191 | /* Start inner kernel loop */ |
192 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
193 | { |
194 | |
195 | /* Get j neighbor index, and coordinate index */ |
196 | jnrA = jjnr[jidx]; |
197 | jnrB = jjnr[jidx+1]; |
198 | jnrC = jjnr[jidx+2]; |
199 | jnrD = jjnr[jidx+3]; |
200 | j_coord_offsetA = DIM3*jnrA; |
201 | j_coord_offsetB = DIM3*jnrB; |
202 | j_coord_offsetC = DIM3*jnrC; |
203 | j_coord_offsetD = DIM3*jnrD; |
204 | |
205 | /* load j atom coordinates */ |
206 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
207 | x+j_coord_offsetC,x+j_coord_offsetD, |
208 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
209 | |
210 | /* Calculate displacement vector */ |
211 | dx00 = _mm_sub_ps(ix0,jx0); |
212 | dy00 = _mm_sub_ps(iy0,jy0); |
213 | dz00 = _mm_sub_ps(iz0,jz0); |
214 | dx01 = _mm_sub_ps(ix0,jx1); |
215 | dy01 = _mm_sub_ps(iy0,jy1); |
216 | dz01 = _mm_sub_ps(iz0,jz1); |
217 | dx02 = _mm_sub_ps(ix0,jx2); |
218 | dy02 = _mm_sub_ps(iy0,jy2); |
219 | dz02 = _mm_sub_ps(iz0,jz2); |
220 | dx10 = _mm_sub_ps(ix1,jx0); |
221 | dy10 = _mm_sub_ps(iy1,jy0); |
222 | dz10 = _mm_sub_ps(iz1,jz0); |
223 | dx11 = _mm_sub_ps(ix1,jx1); |
224 | dy11 = _mm_sub_ps(iy1,jy1); |
225 | dz11 = _mm_sub_ps(iz1,jz1); |
226 | dx12 = _mm_sub_ps(ix1,jx2); |
227 | dy12 = _mm_sub_ps(iy1,jy2); |
228 | dz12 = _mm_sub_ps(iz1,jz2); |
229 | dx20 = _mm_sub_ps(ix2,jx0); |
230 | dy20 = _mm_sub_ps(iy2,jy0); |
231 | dz20 = _mm_sub_ps(iz2,jz0); |
232 | dx21 = _mm_sub_ps(ix2,jx1); |
233 | dy21 = _mm_sub_ps(iy2,jy1); |
234 | dz21 = _mm_sub_ps(iz2,jz1); |
235 | dx22 = _mm_sub_ps(ix2,jx2); |
236 | dy22 = _mm_sub_ps(iy2,jy2); |
237 | dz22 = _mm_sub_ps(iz2,jz2); |
238 | |
239 | /* Calculate squared distance and things based on it */ |
240 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
241 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
242 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
243 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
244 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
245 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
246 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
247 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
248 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
249 | |
250 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
251 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
252 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
253 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
254 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
255 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
256 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
257 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
258 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
259 | |
260 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
261 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
262 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
263 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
264 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
265 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
266 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
267 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
268 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
269 | |
270 | fjx0 = _mm_setzero_ps(); |
271 | fjy0 = _mm_setzero_ps(); |
272 | fjz0 = _mm_setzero_ps(); |
273 | fjx1 = _mm_setzero_ps(); |
274 | fjy1 = _mm_setzero_ps(); |
275 | fjz1 = _mm_setzero_ps(); |
276 | fjx2 = _mm_setzero_ps(); |
277 | fjy2 = _mm_setzero_ps(); |
278 | fjz2 = _mm_setzero_ps(); |
279 | |
280 | /************************** |
281 | * CALCULATE INTERACTIONS * |
282 | **************************/ |
283 | |
284 | /* COULOMB ELECTROSTATICS */ |
285 | velec = _mm_mul_ps(qq00,rinv00); |
286 | felec = _mm_mul_ps(velec,rinvsq00); |
287 | |
288 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
289 | velecsum = _mm_add_ps(velecsum,velec); |
290 | |
291 | fscal = felec; |
292 | |
293 | /* Calculate temporary vectorial force */ |
294 | tx = _mm_mul_ps(fscal,dx00); |
295 | ty = _mm_mul_ps(fscal,dy00); |
296 | tz = _mm_mul_ps(fscal,dz00); |
297 | |
298 | /* Update vectorial force */ |
299 | fix0 = _mm_add_ps(fix0,tx); |
300 | fiy0 = _mm_add_ps(fiy0,ty); |
301 | fiz0 = _mm_add_ps(fiz0,tz); |
302 | |
303 | fjx0 = _mm_add_ps(fjx0,tx); |
304 | fjy0 = _mm_add_ps(fjy0,ty); |
305 | fjz0 = _mm_add_ps(fjz0,tz); |
306 | |
307 | /************************** |
308 | * CALCULATE INTERACTIONS * |
309 | **************************/ |
310 | |
311 | /* COULOMB ELECTROSTATICS */ |
312 | velec = _mm_mul_ps(qq01,rinv01); |
313 | felec = _mm_mul_ps(velec,rinvsq01); |
314 | |
315 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
316 | velecsum = _mm_add_ps(velecsum,velec); |
317 | |
318 | fscal = felec; |
319 | |
320 | /* Calculate temporary vectorial force */ |
321 | tx = _mm_mul_ps(fscal,dx01); |
322 | ty = _mm_mul_ps(fscal,dy01); |
323 | tz = _mm_mul_ps(fscal,dz01); |
324 | |
325 | /* Update vectorial force */ |
326 | fix0 = _mm_add_ps(fix0,tx); |
327 | fiy0 = _mm_add_ps(fiy0,ty); |
328 | fiz0 = _mm_add_ps(fiz0,tz); |
329 | |
330 | fjx1 = _mm_add_ps(fjx1,tx); |
331 | fjy1 = _mm_add_ps(fjy1,ty); |
332 | fjz1 = _mm_add_ps(fjz1,tz); |
333 | |
334 | /************************** |
335 | * CALCULATE INTERACTIONS * |
336 | **************************/ |
337 | |
338 | /* COULOMB ELECTROSTATICS */ |
339 | velec = _mm_mul_ps(qq02,rinv02); |
340 | felec = _mm_mul_ps(velec,rinvsq02); |
341 | |
342 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
343 | velecsum = _mm_add_ps(velecsum,velec); |
344 | |
345 | fscal = felec; |
346 | |
347 | /* Calculate temporary vectorial force */ |
348 | tx = _mm_mul_ps(fscal,dx02); |
349 | ty = _mm_mul_ps(fscal,dy02); |
350 | tz = _mm_mul_ps(fscal,dz02); |
351 | |
352 | /* Update vectorial force */ |
353 | fix0 = _mm_add_ps(fix0,tx); |
354 | fiy0 = _mm_add_ps(fiy0,ty); |
355 | fiz0 = _mm_add_ps(fiz0,tz); |
356 | |
357 | fjx2 = _mm_add_ps(fjx2,tx); |
358 | fjy2 = _mm_add_ps(fjy2,ty); |
359 | fjz2 = _mm_add_ps(fjz2,tz); |
360 | |
361 | /************************** |
362 | * CALCULATE INTERACTIONS * |
363 | **************************/ |
364 | |
365 | /* COULOMB ELECTROSTATICS */ |
366 | velec = _mm_mul_ps(qq10,rinv10); |
367 | felec = _mm_mul_ps(velec,rinvsq10); |
368 | |
369 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
370 | velecsum = _mm_add_ps(velecsum,velec); |
371 | |
372 | fscal = felec; |
373 | |
374 | /* Calculate temporary vectorial force */ |
375 | tx = _mm_mul_ps(fscal,dx10); |
376 | ty = _mm_mul_ps(fscal,dy10); |
377 | tz = _mm_mul_ps(fscal,dz10); |
378 | |
379 | /* Update vectorial force */ |
380 | fix1 = _mm_add_ps(fix1,tx); |
381 | fiy1 = _mm_add_ps(fiy1,ty); |
382 | fiz1 = _mm_add_ps(fiz1,tz); |
383 | |
384 | fjx0 = _mm_add_ps(fjx0,tx); |
385 | fjy0 = _mm_add_ps(fjy0,ty); |
386 | fjz0 = _mm_add_ps(fjz0,tz); |
387 | |
388 | /************************** |
389 | * CALCULATE INTERACTIONS * |
390 | **************************/ |
391 | |
392 | /* COULOMB ELECTROSTATICS */ |
393 | velec = _mm_mul_ps(qq11,rinv11); |
394 | felec = _mm_mul_ps(velec,rinvsq11); |
395 | |
396 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
397 | velecsum = _mm_add_ps(velecsum,velec); |
398 | |
399 | fscal = felec; |
400 | |
401 | /* Calculate temporary vectorial force */ |
402 | tx = _mm_mul_ps(fscal,dx11); |
403 | ty = _mm_mul_ps(fscal,dy11); |
404 | tz = _mm_mul_ps(fscal,dz11); |
405 | |
406 | /* Update vectorial force */ |
407 | fix1 = _mm_add_ps(fix1,tx); |
408 | fiy1 = _mm_add_ps(fiy1,ty); |
409 | fiz1 = _mm_add_ps(fiz1,tz); |
410 | |
411 | fjx1 = _mm_add_ps(fjx1,tx); |
412 | fjy1 = _mm_add_ps(fjy1,ty); |
413 | fjz1 = _mm_add_ps(fjz1,tz); |
414 | |
415 | /************************** |
416 | * CALCULATE INTERACTIONS * |
417 | **************************/ |
418 | |
419 | /* COULOMB ELECTROSTATICS */ |
420 | velec = _mm_mul_ps(qq12,rinv12); |
421 | felec = _mm_mul_ps(velec,rinvsq12); |
422 | |
423 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
424 | velecsum = _mm_add_ps(velecsum,velec); |
425 | |
426 | fscal = felec; |
427 | |
428 | /* Calculate temporary vectorial force */ |
429 | tx = _mm_mul_ps(fscal,dx12); |
430 | ty = _mm_mul_ps(fscal,dy12); |
431 | tz = _mm_mul_ps(fscal,dz12); |
432 | |
433 | /* Update vectorial force */ |
434 | fix1 = _mm_add_ps(fix1,tx); |
435 | fiy1 = _mm_add_ps(fiy1,ty); |
436 | fiz1 = _mm_add_ps(fiz1,tz); |
437 | |
438 | fjx2 = _mm_add_ps(fjx2,tx); |
439 | fjy2 = _mm_add_ps(fjy2,ty); |
440 | fjz2 = _mm_add_ps(fjz2,tz); |
441 | |
442 | /************************** |
443 | * CALCULATE INTERACTIONS * |
444 | **************************/ |
445 | |
446 | /* COULOMB ELECTROSTATICS */ |
447 | velec = _mm_mul_ps(qq20,rinv20); |
448 | felec = _mm_mul_ps(velec,rinvsq20); |
449 | |
450 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
451 | velecsum = _mm_add_ps(velecsum,velec); |
452 | |
453 | fscal = felec; |
454 | |
455 | /* Calculate temporary vectorial force */ |
456 | tx = _mm_mul_ps(fscal,dx20); |
457 | ty = _mm_mul_ps(fscal,dy20); |
458 | tz = _mm_mul_ps(fscal,dz20); |
459 | |
460 | /* Update vectorial force */ |
461 | fix2 = _mm_add_ps(fix2,tx); |
462 | fiy2 = _mm_add_ps(fiy2,ty); |
463 | fiz2 = _mm_add_ps(fiz2,tz); |
464 | |
465 | fjx0 = _mm_add_ps(fjx0,tx); |
466 | fjy0 = _mm_add_ps(fjy0,ty); |
467 | fjz0 = _mm_add_ps(fjz0,tz); |
468 | |
469 | /************************** |
470 | * CALCULATE INTERACTIONS * |
471 | **************************/ |
472 | |
473 | /* COULOMB ELECTROSTATICS */ |
474 | velec = _mm_mul_ps(qq21,rinv21); |
475 | felec = _mm_mul_ps(velec,rinvsq21); |
476 | |
477 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
478 | velecsum = _mm_add_ps(velecsum,velec); |
479 | |
480 | fscal = felec; |
481 | |
482 | /* Calculate temporary vectorial force */ |
483 | tx = _mm_mul_ps(fscal,dx21); |
484 | ty = _mm_mul_ps(fscal,dy21); |
485 | tz = _mm_mul_ps(fscal,dz21); |
486 | |
487 | /* Update vectorial force */ |
488 | fix2 = _mm_add_ps(fix2,tx); |
489 | fiy2 = _mm_add_ps(fiy2,ty); |
490 | fiz2 = _mm_add_ps(fiz2,tz); |
491 | |
492 | fjx1 = _mm_add_ps(fjx1,tx); |
493 | fjy1 = _mm_add_ps(fjy1,ty); |
494 | fjz1 = _mm_add_ps(fjz1,tz); |
495 | |
496 | /************************** |
497 | * CALCULATE INTERACTIONS * |
498 | **************************/ |
499 | |
500 | /* COULOMB ELECTROSTATICS */ |
501 | velec = _mm_mul_ps(qq22,rinv22); |
502 | felec = _mm_mul_ps(velec,rinvsq22); |
503 | |
504 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
505 | velecsum = _mm_add_ps(velecsum,velec); |
506 | |
507 | fscal = felec; |
508 | |
509 | /* Calculate temporary vectorial force */ |
510 | tx = _mm_mul_ps(fscal,dx22); |
511 | ty = _mm_mul_ps(fscal,dy22); |
512 | tz = _mm_mul_ps(fscal,dz22); |
513 | |
514 | /* Update vectorial force */ |
515 | fix2 = _mm_add_ps(fix2,tx); |
516 | fiy2 = _mm_add_ps(fiy2,ty); |
517 | fiz2 = _mm_add_ps(fiz2,tz); |
518 | |
519 | fjx2 = _mm_add_ps(fjx2,tx); |
520 | fjy2 = _mm_add_ps(fjy2,ty); |
521 | fjz2 = _mm_add_ps(fjz2,tz); |
522 | |
523 | fjptrA = f+j_coord_offsetA; |
524 | fjptrB = f+j_coord_offsetB; |
525 | fjptrC = f+j_coord_offsetC; |
526 | fjptrD = f+j_coord_offsetD; |
527 | |
528 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
529 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
530 | |
531 | /* Inner loop uses 252 flops */ |
532 | } |
533 | |
534 | if(jidx<j_index_end) |
535 | { |
536 | |
537 | /* Get j neighbor index, and coordinate index */ |
538 | jnrlistA = jjnr[jidx]; |
539 | jnrlistB = jjnr[jidx+1]; |
540 | jnrlistC = jjnr[jidx+2]; |
541 | jnrlistD = jjnr[jidx+3]; |
542 | /* Sign of each element will be negative for non-real atoms. |
543 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
544 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
545 | */ |
546 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
547 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
548 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
549 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
550 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
551 | j_coord_offsetA = DIM3*jnrA; |
552 | j_coord_offsetB = DIM3*jnrB; |
553 | j_coord_offsetC = DIM3*jnrC; |
554 | j_coord_offsetD = DIM3*jnrD; |
555 | |
556 | /* load j atom coordinates */ |
557 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
558 | x+j_coord_offsetC,x+j_coord_offsetD, |
559 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
560 | |
561 | /* Calculate displacement vector */ |
562 | dx00 = _mm_sub_ps(ix0,jx0); |
563 | dy00 = _mm_sub_ps(iy0,jy0); |
564 | dz00 = _mm_sub_ps(iz0,jz0); |
565 | dx01 = _mm_sub_ps(ix0,jx1); |
566 | dy01 = _mm_sub_ps(iy0,jy1); |
567 | dz01 = _mm_sub_ps(iz0,jz1); |
568 | dx02 = _mm_sub_ps(ix0,jx2); |
569 | dy02 = _mm_sub_ps(iy0,jy2); |
570 | dz02 = _mm_sub_ps(iz0,jz2); |
571 | dx10 = _mm_sub_ps(ix1,jx0); |
572 | dy10 = _mm_sub_ps(iy1,jy0); |
573 | dz10 = _mm_sub_ps(iz1,jz0); |
574 | dx11 = _mm_sub_ps(ix1,jx1); |
575 | dy11 = _mm_sub_ps(iy1,jy1); |
576 | dz11 = _mm_sub_ps(iz1,jz1); |
577 | dx12 = _mm_sub_ps(ix1,jx2); |
578 | dy12 = _mm_sub_ps(iy1,jy2); |
579 | dz12 = _mm_sub_ps(iz1,jz2); |
580 | dx20 = _mm_sub_ps(ix2,jx0); |
581 | dy20 = _mm_sub_ps(iy2,jy0); |
582 | dz20 = _mm_sub_ps(iz2,jz0); |
583 | dx21 = _mm_sub_ps(ix2,jx1); |
584 | dy21 = _mm_sub_ps(iy2,jy1); |
585 | dz21 = _mm_sub_ps(iz2,jz1); |
586 | dx22 = _mm_sub_ps(ix2,jx2); |
587 | dy22 = _mm_sub_ps(iy2,jy2); |
588 | dz22 = _mm_sub_ps(iz2,jz2); |
589 | |
590 | /* Calculate squared distance and things based on it */ |
591 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
592 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
593 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
594 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
595 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
596 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
597 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
598 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
599 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
600 | |
601 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
602 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
603 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
604 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
605 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
606 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
607 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
608 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
609 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
610 | |
611 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
612 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
613 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
614 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
615 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
616 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
617 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
618 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
619 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
620 | |
621 | fjx0 = _mm_setzero_ps(); |
622 | fjy0 = _mm_setzero_ps(); |
623 | fjz0 = _mm_setzero_ps(); |
624 | fjx1 = _mm_setzero_ps(); |
625 | fjy1 = _mm_setzero_ps(); |
626 | fjz1 = _mm_setzero_ps(); |
627 | fjx2 = _mm_setzero_ps(); |
628 | fjy2 = _mm_setzero_ps(); |
629 | fjz2 = _mm_setzero_ps(); |
630 | |
631 | /************************** |
632 | * CALCULATE INTERACTIONS * |
633 | **************************/ |
634 | |
635 | /* COULOMB ELECTROSTATICS */ |
636 | velec = _mm_mul_ps(qq00,rinv00); |
637 | felec = _mm_mul_ps(velec,rinvsq00); |
638 | |
639 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
640 | velec = _mm_andnot_ps(dummy_mask,velec); |
641 | velecsum = _mm_add_ps(velecsum,velec); |
642 | |
643 | fscal = felec; |
644 | |
645 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
646 | |
647 | /* Calculate temporary vectorial force */ |
648 | tx = _mm_mul_ps(fscal,dx00); |
649 | ty = _mm_mul_ps(fscal,dy00); |
650 | tz = _mm_mul_ps(fscal,dz00); |
651 | |
652 | /* Update vectorial force */ |
653 | fix0 = _mm_add_ps(fix0,tx); |
654 | fiy0 = _mm_add_ps(fiy0,ty); |
655 | fiz0 = _mm_add_ps(fiz0,tz); |
656 | |
657 | fjx0 = _mm_add_ps(fjx0,tx); |
658 | fjy0 = _mm_add_ps(fjy0,ty); |
659 | fjz0 = _mm_add_ps(fjz0,tz); |
660 | |
661 | /************************** |
662 | * CALCULATE INTERACTIONS * |
663 | **************************/ |
664 | |
665 | /* COULOMB ELECTROSTATICS */ |
666 | velec = _mm_mul_ps(qq01,rinv01); |
667 | felec = _mm_mul_ps(velec,rinvsq01); |
668 | |
669 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
670 | velec = _mm_andnot_ps(dummy_mask,velec); |
671 | velecsum = _mm_add_ps(velecsum,velec); |
672 | |
673 | fscal = felec; |
674 | |
675 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
676 | |
677 | /* Calculate temporary vectorial force */ |
678 | tx = _mm_mul_ps(fscal,dx01); |
679 | ty = _mm_mul_ps(fscal,dy01); |
680 | tz = _mm_mul_ps(fscal,dz01); |
681 | |
682 | /* Update vectorial force */ |
683 | fix0 = _mm_add_ps(fix0,tx); |
684 | fiy0 = _mm_add_ps(fiy0,ty); |
685 | fiz0 = _mm_add_ps(fiz0,tz); |
686 | |
687 | fjx1 = _mm_add_ps(fjx1,tx); |
688 | fjy1 = _mm_add_ps(fjy1,ty); |
689 | fjz1 = _mm_add_ps(fjz1,tz); |
690 | |
691 | /************************** |
692 | * CALCULATE INTERACTIONS * |
693 | **************************/ |
694 | |
695 | /* COULOMB ELECTROSTATICS */ |
696 | velec = _mm_mul_ps(qq02,rinv02); |
697 | felec = _mm_mul_ps(velec,rinvsq02); |
698 | |
699 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
700 | velec = _mm_andnot_ps(dummy_mask,velec); |
701 | velecsum = _mm_add_ps(velecsum,velec); |
702 | |
703 | fscal = felec; |
704 | |
705 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
706 | |
707 | /* Calculate temporary vectorial force */ |
708 | tx = _mm_mul_ps(fscal,dx02); |
709 | ty = _mm_mul_ps(fscal,dy02); |
710 | tz = _mm_mul_ps(fscal,dz02); |
711 | |
712 | /* Update vectorial force */ |
713 | fix0 = _mm_add_ps(fix0,tx); |
714 | fiy0 = _mm_add_ps(fiy0,ty); |
715 | fiz0 = _mm_add_ps(fiz0,tz); |
716 | |
717 | fjx2 = _mm_add_ps(fjx2,tx); |
718 | fjy2 = _mm_add_ps(fjy2,ty); |
719 | fjz2 = _mm_add_ps(fjz2,tz); |
720 | |
721 | /************************** |
722 | * CALCULATE INTERACTIONS * |
723 | **************************/ |
724 | |
725 | /* COULOMB ELECTROSTATICS */ |
726 | velec = _mm_mul_ps(qq10,rinv10); |
727 | felec = _mm_mul_ps(velec,rinvsq10); |
728 | |
729 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
730 | velec = _mm_andnot_ps(dummy_mask,velec); |
731 | velecsum = _mm_add_ps(velecsum,velec); |
732 | |
733 | fscal = felec; |
734 | |
735 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
736 | |
737 | /* Calculate temporary vectorial force */ |
738 | tx = _mm_mul_ps(fscal,dx10); |
739 | ty = _mm_mul_ps(fscal,dy10); |
740 | tz = _mm_mul_ps(fscal,dz10); |
741 | |
742 | /* Update vectorial force */ |
743 | fix1 = _mm_add_ps(fix1,tx); |
744 | fiy1 = _mm_add_ps(fiy1,ty); |
745 | fiz1 = _mm_add_ps(fiz1,tz); |
746 | |
747 | fjx0 = _mm_add_ps(fjx0,tx); |
748 | fjy0 = _mm_add_ps(fjy0,ty); |
749 | fjz0 = _mm_add_ps(fjz0,tz); |
750 | |
751 | /************************** |
752 | * CALCULATE INTERACTIONS * |
753 | **************************/ |
754 | |
755 | /* COULOMB ELECTROSTATICS */ |
756 | velec = _mm_mul_ps(qq11,rinv11); |
757 | felec = _mm_mul_ps(velec,rinvsq11); |
758 | |
759 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
760 | velec = _mm_andnot_ps(dummy_mask,velec); |
761 | velecsum = _mm_add_ps(velecsum,velec); |
762 | |
763 | fscal = felec; |
764 | |
765 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
766 | |
767 | /* Calculate temporary vectorial force */ |
768 | tx = _mm_mul_ps(fscal,dx11); |
769 | ty = _mm_mul_ps(fscal,dy11); |
770 | tz = _mm_mul_ps(fscal,dz11); |
771 | |
772 | /* Update vectorial force */ |
773 | fix1 = _mm_add_ps(fix1,tx); |
774 | fiy1 = _mm_add_ps(fiy1,ty); |
775 | fiz1 = _mm_add_ps(fiz1,tz); |
776 | |
777 | fjx1 = _mm_add_ps(fjx1,tx); |
778 | fjy1 = _mm_add_ps(fjy1,ty); |
779 | fjz1 = _mm_add_ps(fjz1,tz); |
780 | |
781 | /************************** |
782 | * CALCULATE INTERACTIONS * |
783 | **************************/ |
784 | |
785 | /* COULOMB ELECTROSTATICS */ |
786 | velec = _mm_mul_ps(qq12,rinv12); |
787 | felec = _mm_mul_ps(velec,rinvsq12); |
788 | |
789 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
790 | velec = _mm_andnot_ps(dummy_mask,velec); |
791 | velecsum = _mm_add_ps(velecsum,velec); |
792 | |
793 | fscal = felec; |
794 | |
795 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
796 | |
797 | /* Calculate temporary vectorial force */ |
798 | tx = _mm_mul_ps(fscal,dx12); |
799 | ty = _mm_mul_ps(fscal,dy12); |
800 | tz = _mm_mul_ps(fscal,dz12); |
801 | |
802 | /* Update vectorial force */ |
803 | fix1 = _mm_add_ps(fix1,tx); |
804 | fiy1 = _mm_add_ps(fiy1,ty); |
805 | fiz1 = _mm_add_ps(fiz1,tz); |
806 | |
807 | fjx2 = _mm_add_ps(fjx2,tx); |
808 | fjy2 = _mm_add_ps(fjy2,ty); |
809 | fjz2 = _mm_add_ps(fjz2,tz); |
810 | |
811 | /************************** |
812 | * CALCULATE INTERACTIONS * |
813 | **************************/ |
814 | |
815 | /* COULOMB ELECTROSTATICS */ |
816 | velec = _mm_mul_ps(qq20,rinv20); |
817 | felec = _mm_mul_ps(velec,rinvsq20); |
818 | |
819 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
820 | velec = _mm_andnot_ps(dummy_mask,velec); |
821 | velecsum = _mm_add_ps(velecsum,velec); |
822 | |
823 | fscal = felec; |
824 | |
825 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
826 | |
827 | /* Calculate temporary vectorial force */ |
828 | tx = _mm_mul_ps(fscal,dx20); |
829 | ty = _mm_mul_ps(fscal,dy20); |
830 | tz = _mm_mul_ps(fscal,dz20); |
831 | |
832 | /* Update vectorial force */ |
833 | fix2 = _mm_add_ps(fix2,tx); |
834 | fiy2 = _mm_add_ps(fiy2,ty); |
835 | fiz2 = _mm_add_ps(fiz2,tz); |
836 | |
837 | fjx0 = _mm_add_ps(fjx0,tx); |
838 | fjy0 = _mm_add_ps(fjy0,ty); |
839 | fjz0 = _mm_add_ps(fjz0,tz); |
840 | |
841 | /************************** |
842 | * CALCULATE INTERACTIONS * |
843 | **************************/ |
844 | |
845 | /* COULOMB ELECTROSTATICS */ |
846 | velec = _mm_mul_ps(qq21,rinv21); |
847 | felec = _mm_mul_ps(velec,rinvsq21); |
848 | |
849 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
850 | velec = _mm_andnot_ps(dummy_mask,velec); |
851 | velecsum = _mm_add_ps(velecsum,velec); |
852 | |
853 | fscal = felec; |
854 | |
855 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
856 | |
857 | /* Calculate temporary vectorial force */ |
858 | tx = _mm_mul_ps(fscal,dx21); |
859 | ty = _mm_mul_ps(fscal,dy21); |
860 | tz = _mm_mul_ps(fscal,dz21); |
861 | |
862 | /* Update vectorial force */ |
863 | fix2 = _mm_add_ps(fix2,tx); |
864 | fiy2 = _mm_add_ps(fiy2,ty); |
865 | fiz2 = _mm_add_ps(fiz2,tz); |
866 | |
867 | fjx1 = _mm_add_ps(fjx1,tx); |
868 | fjy1 = _mm_add_ps(fjy1,ty); |
869 | fjz1 = _mm_add_ps(fjz1,tz); |
870 | |
871 | /************************** |
872 | * CALCULATE INTERACTIONS * |
873 | **************************/ |
874 | |
875 | /* COULOMB ELECTROSTATICS */ |
876 | velec = _mm_mul_ps(qq22,rinv22); |
877 | felec = _mm_mul_ps(velec,rinvsq22); |
878 | |
879 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
880 | velec = _mm_andnot_ps(dummy_mask,velec); |
881 | velecsum = _mm_add_ps(velecsum,velec); |
882 | |
883 | fscal = felec; |
884 | |
885 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
886 | |
887 | /* Calculate temporary vectorial force */ |
888 | tx = _mm_mul_ps(fscal,dx22); |
889 | ty = _mm_mul_ps(fscal,dy22); |
890 | tz = _mm_mul_ps(fscal,dz22); |
891 | |
892 | /* Update vectorial force */ |
893 | fix2 = _mm_add_ps(fix2,tx); |
894 | fiy2 = _mm_add_ps(fiy2,ty); |
895 | fiz2 = _mm_add_ps(fiz2,tz); |
896 | |
897 | fjx2 = _mm_add_ps(fjx2,tx); |
898 | fjy2 = _mm_add_ps(fjy2,ty); |
899 | fjz2 = _mm_add_ps(fjz2,tz); |
900 | |
901 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
902 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
903 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
904 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
905 | |
906 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
907 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
908 | |
909 | /* Inner loop uses 252 flops */ |
910 | } |
911 | |
912 | /* End of innermost loop */ |
913 | |
914 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
915 | f+i_coord_offset,fshift+i_shift_offset); |
916 | |
917 | ggid = gid[iidx]; |
918 | /* Update potential energies */ |
919 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
920 | |
921 | /* Increment number of inner iterations */ |
922 | inneriter += j_index_end - j_index_start; |
923 | |
924 | /* Outer loop uses 19 flops */ |
925 | } |
926 | |
927 | /* Increment number of outer iterations */ |
928 | outeriter += nri; |
929 | |
930 | /* Update outer/inner flops */ |
931 | |
932 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*252)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*19 + inneriter *252; |
933 | } |
934 | /* |
935 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_single |
936 | * Electrostatics interaction: Coulomb |
937 | * VdW interaction: None |
938 | * Geometry: Water3-Water3 |
939 | * Calculate force/pot: Force |
940 | */ |
941 | void |
942 | nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_single |
943 | (t_nblist * gmx_restrict nlist, |
944 | rvec * gmx_restrict xx, |
945 | rvec * gmx_restrict ff, |
946 | t_forcerec * gmx_restrict fr, |
947 | t_mdatoms * gmx_restrict mdatoms, |
948 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
949 | t_nrnb * gmx_restrict nrnb) |
950 | { |
951 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
952 | * just 0 for non-waters. |
953 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
954 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
955 | */ |
956 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
957 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
958 | int jnrA,jnrB,jnrC,jnrD; |
959 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
960 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
961 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
962 | real rcutoff_scalar; |
963 | real *shiftvec,*fshift,*x,*f; |
964 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
965 | real scratch[4*DIM3]; |
966 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
967 | int vdwioffset0; |
968 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
969 | int vdwioffset1; |
970 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
971 | int vdwioffset2; |
972 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
973 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
974 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
975 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
976 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
977 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
978 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
979 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
980 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
981 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
982 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
983 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
984 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
985 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
986 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
987 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
988 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
989 | real *charge; |
990 | __m128 dummy_mask,cutoff_mask; |
991 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
992 | __m128 one = _mm_set1_ps(1.0); |
993 | __m128 two = _mm_set1_ps(2.0); |
994 | x = xx[0]; |
995 | f = ff[0]; |
996 | |
997 | nri = nlist->nri; |
998 | iinr = nlist->iinr; |
999 | jindex = nlist->jindex; |
1000 | jjnr = nlist->jjnr; |
1001 | shiftidx = nlist->shift; |
1002 | gid = nlist->gid; |
1003 | shiftvec = fr->shift_vec[0]; |
1004 | fshift = fr->fshift[0]; |
1005 | facel = _mm_set1_ps(fr->epsfac); |
1006 | charge = mdatoms->chargeA; |
1007 | |
1008 | /* Setup water-specific parameters */ |
1009 | inr = nlist->iinr[0]; |
1010 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1011 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1012 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1013 | |
1014 | jq0 = _mm_set1_ps(charge[inr+0]); |
1015 | jq1 = _mm_set1_ps(charge[inr+1]); |
1016 | jq2 = _mm_set1_ps(charge[inr+2]); |
1017 | qq00 = _mm_mul_ps(iq0,jq0); |
1018 | qq01 = _mm_mul_ps(iq0,jq1); |
1019 | qq02 = _mm_mul_ps(iq0,jq2); |
1020 | qq10 = _mm_mul_ps(iq1,jq0); |
1021 | qq11 = _mm_mul_ps(iq1,jq1); |
1022 | qq12 = _mm_mul_ps(iq1,jq2); |
1023 | qq20 = _mm_mul_ps(iq2,jq0); |
1024 | qq21 = _mm_mul_ps(iq2,jq1); |
1025 | qq22 = _mm_mul_ps(iq2,jq2); |
1026 | |
1027 | /* Avoid stupid compiler warnings */ |
1028 | jnrA = jnrB = jnrC = jnrD = 0; |
1029 | j_coord_offsetA = 0; |
1030 | j_coord_offsetB = 0; |
1031 | j_coord_offsetC = 0; |
1032 | j_coord_offsetD = 0; |
Value stored to 'j_coord_offsetD' is never read | |
1033 | |
1034 | outeriter = 0; |
1035 | inneriter = 0; |
1036 | |
1037 | for(iidx=0;iidx<4*DIM3;iidx++) |
1038 | { |
1039 | scratch[iidx] = 0.0; |
1040 | } |
1041 | |
1042 | /* Start outer loop over neighborlists */ |
1043 | for(iidx=0; iidx<nri; iidx++) |
1044 | { |
1045 | /* Load shift vector for this list */ |
1046 | i_shift_offset = DIM3*shiftidx[iidx]; |
1047 | |
1048 | /* Load limits for loop over neighbors */ |
1049 | j_index_start = jindex[iidx]; |
1050 | j_index_end = jindex[iidx+1]; |
1051 | |
1052 | /* Get outer coordinate index */ |
1053 | inr = iinr[iidx]; |
1054 | i_coord_offset = DIM3*inr; |
1055 | |
1056 | /* Load i particle coords and add shift vector */ |
1057 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1058 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1059 | |
1060 | fix0 = _mm_setzero_ps(); |
1061 | fiy0 = _mm_setzero_ps(); |
1062 | fiz0 = _mm_setzero_ps(); |
1063 | fix1 = _mm_setzero_ps(); |
1064 | fiy1 = _mm_setzero_ps(); |
1065 | fiz1 = _mm_setzero_ps(); |
1066 | fix2 = _mm_setzero_ps(); |
1067 | fiy2 = _mm_setzero_ps(); |
1068 | fiz2 = _mm_setzero_ps(); |
1069 | |
1070 | /* Start inner kernel loop */ |
1071 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1072 | { |
1073 | |
1074 | /* Get j neighbor index, and coordinate index */ |
1075 | jnrA = jjnr[jidx]; |
1076 | jnrB = jjnr[jidx+1]; |
1077 | jnrC = jjnr[jidx+2]; |
1078 | jnrD = jjnr[jidx+3]; |
1079 | j_coord_offsetA = DIM3*jnrA; |
1080 | j_coord_offsetB = DIM3*jnrB; |
1081 | j_coord_offsetC = DIM3*jnrC; |
1082 | j_coord_offsetD = DIM3*jnrD; |
1083 | |
1084 | /* load j atom coordinates */ |
1085 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1086 | x+j_coord_offsetC,x+j_coord_offsetD, |
1087 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1088 | |
1089 | /* Calculate displacement vector */ |
1090 | dx00 = _mm_sub_ps(ix0,jx0); |
1091 | dy00 = _mm_sub_ps(iy0,jy0); |
1092 | dz00 = _mm_sub_ps(iz0,jz0); |
1093 | dx01 = _mm_sub_ps(ix0,jx1); |
1094 | dy01 = _mm_sub_ps(iy0,jy1); |
1095 | dz01 = _mm_sub_ps(iz0,jz1); |
1096 | dx02 = _mm_sub_ps(ix0,jx2); |
1097 | dy02 = _mm_sub_ps(iy0,jy2); |
1098 | dz02 = _mm_sub_ps(iz0,jz2); |
1099 | dx10 = _mm_sub_ps(ix1,jx0); |
1100 | dy10 = _mm_sub_ps(iy1,jy0); |
1101 | dz10 = _mm_sub_ps(iz1,jz0); |
1102 | dx11 = _mm_sub_ps(ix1,jx1); |
1103 | dy11 = _mm_sub_ps(iy1,jy1); |
1104 | dz11 = _mm_sub_ps(iz1,jz1); |
1105 | dx12 = _mm_sub_ps(ix1,jx2); |
1106 | dy12 = _mm_sub_ps(iy1,jy2); |
1107 | dz12 = _mm_sub_ps(iz1,jz2); |
1108 | dx20 = _mm_sub_ps(ix2,jx0); |
1109 | dy20 = _mm_sub_ps(iy2,jy0); |
1110 | dz20 = _mm_sub_ps(iz2,jz0); |
1111 | dx21 = _mm_sub_ps(ix2,jx1); |
1112 | dy21 = _mm_sub_ps(iy2,jy1); |
1113 | dz21 = _mm_sub_ps(iz2,jz1); |
1114 | dx22 = _mm_sub_ps(ix2,jx2); |
1115 | dy22 = _mm_sub_ps(iy2,jy2); |
1116 | dz22 = _mm_sub_ps(iz2,jz2); |
1117 | |
1118 | /* Calculate squared distance and things based on it */ |
1119 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1120 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1121 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1122 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1123 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1124 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1125 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1126 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1127 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1128 | |
1129 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1130 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1131 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1132 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1133 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1134 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1135 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1136 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1137 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1138 | |
1139 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1140 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1141 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1142 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1143 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1144 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1145 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1146 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1147 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1148 | |
1149 | fjx0 = _mm_setzero_ps(); |
1150 | fjy0 = _mm_setzero_ps(); |
1151 | fjz0 = _mm_setzero_ps(); |
1152 | fjx1 = _mm_setzero_ps(); |
1153 | fjy1 = _mm_setzero_ps(); |
1154 | fjz1 = _mm_setzero_ps(); |
1155 | fjx2 = _mm_setzero_ps(); |
1156 | fjy2 = _mm_setzero_ps(); |
1157 | fjz2 = _mm_setzero_ps(); |
1158 | |
1159 | /************************** |
1160 | * CALCULATE INTERACTIONS * |
1161 | **************************/ |
1162 | |
1163 | /* COULOMB ELECTROSTATICS */ |
1164 | velec = _mm_mul_ps(qq00,rinv00); |
1165 | felec = _mm_mul_ps(velec,rinvsq00); |
1166 | |
1167 | fscal = felec; |
1168 | |
1169 | /* Calculate temporary vectorial force */ |
1170 | tx = _mm_mul_ps(fscal,dx00); |
1171 | ty = _mm_mul_ps(fscal,dy00); |
1172 | tz = _mm_mul_ps(fscal,dz00); |
1173 | |
1174 | /* Update vectorial force */ |
1175 | fix0 = _mm_add_ps(fix0,tx); |
1176 | fiy0 = _mm_add_ps(fiy0,ty); |
1177 | fiz0 = _mm_add_ps(fiz0,tz); |
1178 | |
1179 | fjx0 = _mm_add_ps(fjx0,tx); |
1180 | fjy0 = _mm_add_ps(fjy0,ty); |
1181 | fjz0 = _mm_add_ps(fjz0,tz); |
1182 | |
1183 | /************************** |
1184 | * CALCULATE INTERACTIONS * |
1185 | **************************/ |
1186 | |
1187 | /* COULOMB ELECTROSTATICS */ |
1188 | velec = _mm_mul_ps(qq01,rinv01); |
1189 | felec = _mm_mul_ps(velec,rinvsq01); |
1190 | |
1191 | fscal = felec; |
1192 | |
1193 | /* Calculate temporary vectorial force */ |
1194 | tx = _mm_mul_ps(fscal,dx01); |
1195 | ty = _mm_mul_ps(fscal,dy01); |
1196 | tz = _mm_mul_ps(fscal,dz01); |
1197 | |
1198 | /* Update vectorial force */ |
1199 | fix0 = _mm_add_ps(fix0,tx); |
1200 | fiy0 = _mm_add_ps(fiy0,ty); |
1201 | fiz0 = _mm_add_ps(fiz0,tz); |
1202 | |
1203 | fjx1 = _mm_add_ps(fjx1,tx); |
1204 | fjy1 = _mm_add_ps(fjy1,ty); |
1205 | fjz1 = _mm_add_ps(fjz1,tz); |
1206 | |
1207 | /************************** |
1208 | * CALCULATE INTERACTIONS * |
1209 | **************************/ |
1210 | |
1211 | /* COULOMB ELECTROSTATICS */ |
1212 | velec = _mm_mul_ps(qq02,rinv02); |
1213 | felec = _mm_mul_ps(velec,rinvsq02); |
1214 | |
1215 | fscal = felec; |
1216 | |
1217 | /* Calculate temporary vectorial force */ |
1218 | tx = _mm_mul_ps(fscal,dx02); |
1219 | ty = _mm_mul_ps(fscal,dy02); |
1220 | tz = _mm_mul_ps(fscal,dz02); |
1221 | |
1222 | /* Update vectorial force */ |
1223 | fix0 = _mm_add_ps(fix0,tx); |
1224 | fiy0 = _mm_add_ps(fiy0,ty); |
1225 | fiz0 = _mm_add_ps(fiz0,tz); |
1226 | |
1227 | fjx2 = _mm_add_ps(fjx2,tx); |
1228 | fjy2 = _mm_add_ps(fjy2,ty); |
1229 | fjz2 = _mm_add_ps(fjz2,tz); |
1230 | |
1231 | /************************** |
1232 | * CALCULATE INTERACTIONS * |
1233 | **************************/ |
1234 | |
1235 | /* COULOMB ELECTROSTATICS */ |
1236 | velec = _mm_mul_ps(qq10,rinv10); |
1237 | felec = _mm_mul_ps(velec,rinvsq10); |
1238 | |
1239 | fscal = felec; |
1240 | |
1241 | /* Calculate temporary vectorial force */ |
1242 | tx = _mm_mul_ps(fscal,dx10); |
1243 | ty = _mm_mul_ps(fscal,dy10); |
1244 | tz = _mm_mul_ps(fscal,dz10); |
1245 | |
1246 | /* Update vectorial force */ |
1247 | fix1 = _mm_add_ps(fix1,tx); |
1248 | fiy1 = _mm_add_ps(fiy1,ty); |
1249 | fiz1 = _mm_add_ps(fiz1,tz); |
1250 | |
1251 | fjx0 = _mm_add_ps(fjx0,tx); |
1252 | fjy0 = _mm_add_ps(fjy0,ty); |
1253 | fjz0 = _mm_add_ps(fjz0,tz); |
1254 | |
1255 | /************************** |
1256 | * CALCULATE INTERACTIONS * |
1257 | **************************/ |
1258 | |
1259 | /* COULOMB ELECTROSTATICS */ |
1260 | velec = _mm_mul_ps(qq11,rinv11); |
1261 | felec = _mm_mul_ps(velec,rinvsq11); |
1262 | |
1263 | fscal = felec; |
1264 | |
1265 | /* Calculate temporary vectorial force */ |
1266 | tx = _mm_mul_ps(fscal,dx11); |
1267 | ty = _mm_mul_ps(fscal,dy11); |
1268 | tz = _mm_mul_ps(fscal,dz11); |
1269 | |
1270 | /* Update vectorial force */ |
1271 | fix1 = _mm_add_ps(fix1,tx); |
1272 | fiy1 = _mm_add_ps(fiy1,ty); |
1273 | fiz1 = _mm_add_ps(fiz1,tz); |
1274 | |
1275 | fjx1 = _mm_add_ps(fjx1,tx); |
1276 | fjy1 = _mm_add_ps(fjy1,ty); |
1277 | fjz1 = _mm_add_ps(fjz1,tz); |
1278 | |
1279 | /************************** |
1280 | * CALCULATE INTERACTIONS * |
1281 | **************************/ |
1282 | |
1283 | /* COULOMB ELECTROSTATICS */ |
1284 | velec = _mm_mul_ps(qq12,rinv12); |
1285 | felec = _mm_mul_ps(velec,rinvsq12); |
1286 | |
1287 | fscal = felec; |
1288 | |
1289 | /* Calculate temporary vectorial force */ |
1290 | tx = _mm_mul_ps(fscal,dx12); |
1291 | ty = _mm_mul_ps(fscal,dy12); |
1292 | tz = _mm_mul_ps(fscal,dz12); |
1293 | |
1294 | /* Update vectorial force */ |
1295 | fix1 = _mm_add_ps(fix1,tx); |
1296 | fiy1 = _mm_add_ps(fiy1,ty); |
1297 | fiz1 = _mm_add_ps(fiz1,tz); |
1298 | |
1299 | fjx2 = _mm_add_ps(fjx2,tx); |
1300 | fjy2 = _mm_add_ps(fjy2,ty); |
1301 | fjz2 = _mm_add_ps(fjz2,tz); |
1302 | |
1303 | /************************** |
1304 | * CALCULATE INTERACTIONS * |
1305 | **************************/ |
1306 | |
1307 | /* COULOMB ELECTROSTATICS */ |
1308 | velec = _mm_mul_ps(qq20,rinv20); |
1309 | felec = _mm_mul_ps(velec,rinvsq20); |
1310 | |
1311 | fscal = felec; |
1312 | |
1313 | /* Calculate temporary vectorial force */ |
1314 | tx = _mm_mul_ps(fscal,dx20); |
1315 | ty = _mm_mul_ps(fscal,dy20); |
1316 | tz = _mm_mul_ps(fscal,dz20); |
1317 | |
1318 | /* Update vectorial force */ |
1319 | fix2 = _mm_add_ps(fix2,tx); |
1320 | fiy2 = _mm_add_ps(fiy2,ty); |
1321 | fiz2 = _mm_add_ps(fiz2,tz); |
1322 | |
1323 | fjx0 = _mm_add_ps(fjx0,tx); |
1324 | fjy0 = _mm_add_ps(fjy0,ty); |
1325 | fjz0 = _mm_add_ps(fjz0,tz); |
1326 | |
1327 | /************************** |
1328 | * CALCULATE INTERACTIONS * |
1329 | **************************/ |
1330 | |
1331 | /* COULOMB ELECTROSTATICS */ |
1332 | velec = _mm_mul_ps(qq21,rinv21); |
1333 | felec = _mm_mul_ps(velec,rinvsq21); |
1334 | |
1335 | fscal = felec; |
1336 | |
1337 | /* Calculate temporary vectorial force */ |
1338 | tx = _mm_mul_ps(fscal,dx21); |
1339 | ty = _mm_mul_ps(fscal,dy21); |
1340 | tz = _mm_mul_ps(fscal,dz21); |
1341 | |
1342 | /* Update vectorial force */ |
1343 | fix2 = _mm_add_ps(fix2,tx); |
1344 | fiy2 = _mm_add_ps(fiy2,ty); |
1345 | fiz2 = _mm_add_ps(fiz2,tz); |
1346 | |
1347 | fjx1 = _mm_add_ps(fjx1,tx); |
1348 | fjy1 = _mm_add_ps(fjy1,ty); |
1349 | fjz1 = _mm_add_ps(fjz1,tz); |
1350 | |
1351 | /************************** |
1352 | * CALCULATE INTERACTIONS * |
1353 | **************************/ |
1354 | |
1355 | /* COULOMB ELECTROSTATICS */ |
1356 | velec = _mm_mul_ps(qq22,rinv22); |
1357 | felec = _mm_mul_ps(velec,rinvsq22); |
1358 | |
1359 | fscal = felec; |
1360 | |
1361 | /* Calculate temporary vectorial force */ |
1362 | tx = _mm_mul_ps(fscal,dx22); |
1363 | ty = _mm_mul_ps(fscal,dy22); |
1364 | tz = _mm_mul_ps(fscal,dz22); |
1365 | |
1366 | /* Update vectorial force */ |
1367 | fix2 = _mm_add_ps(fix2,tx); |
1368 | fiy2 = _mm_add_ps(fiy2,ty); |
1369 | fiz2 = _mm_add_ps(fiz2,tz); |
1370 | |
1371 | fjx2 = _mm_add_ps(fjx2,tx); |
1372 | fjy2 = _mm_add_ps(fjy2,ty); |
1373 | fjz2 = _mm_add_ps(fjz2,tz); |
1374 | |
1375 | fjptrA = f+j_coord_offsetA; |
1376 | fjptrB = f+j_coord_offsetB; |
1377 | fjptrC = f+j_coord_offsetC; |
1378 | fjptrD = f+j_coord_offsetD; |
1379 | |
1380 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1381 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1382 | |
1383 | /* Inner loop uses 243 flops */ |
1384 | } |
1385 | |
1386 | if(jidx<j_index_end) |
1387 | { |
1388 | |
1389 | /* Get j neighbor index, and coordinate index */ |
1390 | jnrlistA = jjnr[jidx]; |
1391 | jnrlistB = jjnr[jidx+1]; |
1392 | jnrlistC = jjnr[jidx+2]; |
1393 | jnrlistD = jjnr[jidx+3]; |
1394 | /* Sign of each element will be negative for non-real atoms. |
1395 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1396 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1397 | */ |
1398 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1399 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1400 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1401 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1402 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1403 | j_coord_offsetA = DIM3*jnrA; |
1404 | j_coord_offsetB = DIM3*jnrB; |
1405 | j_coord_offsetC = DIM3*jnrC; |
1406 | j_coord_offsetD = DIM3*jnrD; |
1407 | |
1408 | /* load j atom coordinates */ |
1409 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1410 | x+j_coord_offsetC,x+j_coord_offsetD, |
1411 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1412 | |
1413 | /* Calculate displacement vector */ |
1414 | dx00 = _mm_sub_ps(ix0,jx0); |
1415 | dy00 = _mm_sub_ps(iy0,jy0); |
1416 | dz00 = _mm_sub_ps(iz0,jz0); |
1417 | dx01 = _mm_sub_ps(ix0,jx1); |
1418 | dy01 = _mm_sub_ps(iy0,jy1); |
1419 | dz01 = _mm_sub_ps(iz0,jz1); |
1420 | dx02 = _mm_sub_ps(ix0,jx2); |
1421 | dy02 = _mm_sub_ps(iy0,jy2); |
1422 | dz02 = _mm_sub_ps(iz0,jz2); |
1423 | dx10 = _mm_sub_ps(ix1,jx0); |
1424 | dy10 = _mm_sub_ps(iy1,jy0); |
1425 | dz10 = _mm_sub_ps(iz1,jz0); |
1426 | dx11 = _mm_sub_ps(ix1,jx1); |
1427 | dy11 = _mm_sub_ps(iy1,jy1); |
1428 | dz11 = _mm_sub_ps(iz1,jz1); |
1429 | dx12 = _mm_sub_ps(ix1,jx2); |
1430 | dy12 = _mm_sub_ps(iy1,jy2); |
1431 | dz12 = _mm_sub_ps(iz1,jz2); |
1432 | dx20 = _mm_sub_ps(ix2,jx0); |
1433 | dy20 = _mm_sub_ps(iy2,jy0); |
1434 | dz20 = _mm_sub_ps(iz2,jz0); |
1435 | dx21 = _mm_sub_ps(ix2,jx1); |
1436 | dy21 = _mm_sub_ps(iy2,jy1); |
1437 | dz21 = _mm_sub_ps(iz2,jz1); |
1438 | dx22 = _mm_sub_ps(ix2,jx2); |
1439 | dy22 = _mm_sub_ps(iy2,jy2); |
1440 | dz22 = _mm_sub_ps(iz2,jz2); |
1441 | |
1442 | /* Calculate squared distance and things based on it */ |
1443 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1444 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1445 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1446 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1447 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1448 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1449 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1450 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1451 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1452 | |
1453 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1454 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1455 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1456 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1457 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1458 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1459 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1460 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1461 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1462 | |
1463 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1464 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1465 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1466 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1467 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1468 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1469 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1470 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1471 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1472 | |
1473 | fjx0 = _mm_setzero_ps(); |
1474 | fjy0 = _mm_setzero_ps(); |
1475 | fjz0 = _mm_setzero_ps(); |
1476 | fjx1 = _mm_setzero_ps(); |
1477 | fjy1 = _mm_setzero_ps(); |
1478 | fjz1 = _mm_setzero_ps(); |
1479 | fjx2 = _mm_setzero_ps(); |
1480 | fjy2 = _mm_setzero_ps(); |
1481 | fjz2 = _mm_setzero_ps(); |
1482 | |
1483 | /************************** |
1484 | * CALCULATE INTERACTIONS * |
1485 | **************************/ |
1486 | |
1487 | /* COULOMB ELECTROSTATICS */ |
1488 | velec = _mm_mul_ps(qq00,rinv00); |
1489 | felec = _mm_mul_ps(velec,rinvsq00); |
1490 | |
1491 | fscal = felec; |
1492 | |
1493 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1494 | |
1495 | /* Calculate temporary vectorial force */ |
1496 | tx = _mm_mul_ps(fscal,dx00); |
1497 | ty = _mm_mul_ps(fscal,dy00); |
1498 | tz = _mm_mul_ps(fscal,dz00); |
1499 | |
1500 | /* Update vectorial force */ |
1501 | fix0 = _mm_add_ps(fix0,tx); |
1502 | fiy0 = _mm_add_ps(fiy0,ty); |
1503 | fiz0 = _mm_add_ps(fiz0,tz); |
1504 | |
1505 | fjx0 = _mm_add_ps(fjx0,tx); |
1506 | fjy0 = _mm_add_ps(fjy0,ty); |
1507 | fjz0 = _mm_add_ps(fjz0,tz); |
1508 | |
1509 | /************************** |
1510 | * CALCULATE INTERACTIONS * |
1511 | **************************/ |
1512 | |
1513 | /* COULOMB ELECTROSTATICS */ |
1514 | velec = _mm_mul_ps(qq01,rinv01); |
1515 | felec = _mm_mul_ps(velec,rinvsq01); |
1516 | |
1517 | fscal = felec; |
1518 | |
1519 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1520 | |
1521 | /* Calculate temporary vectorial force */ |
1522 | tx = _mm_mul_ps(fscal,dx01); |
1523 | ty = _mm_mul_ps(fscal,dy01); |
1524 | tz = _mm_mul_ps(fscal,dz01); |
1525 | |
1526 | /* Update vectorial force */ |
1527 | fix0 = _mm_add_ps(fix0,tx); |
1528 | fiy0 = _mm_add_ps(fiy0,ty); |
1529 | fiz0 = _mm_add_ps(fiz0,tz); |
1530 | |
1531 | fjx1 = _mm_add_ps(fjx1,tx); |
1532 | fjy1 = _mm_add_ps(fjy1,ty); |
1533 | fjz1 = _mm_add_ps(fjz1,tz); |
1534 | |
1535 | /************************** |
1536 | * CALCULATE INTERACTIONS * |
1537 | **************************/ |
1538 | |
1539 | /* COULOMB ELECTROSTATICS */ |
1540 | velec = _mm_mul_ps(qq02,rinv02); |
1541 | felec = _mm_mul_ps(velec,rinvsq02); |
1542 | |
1543 | fscal = felec; |
1544 | |
1545 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1546 | |
1547 | /* Calculate temporary vectorial force */ |
1548 | tx = _mm_mul_ps(fscal,dx02); |
1549 | ty = _mm_mul_ps(fscal,dy02); |
1550 | tz = _mm_mul_ps(fscal,dz02); |
1551 | |
1552 | /* Update vectorial force */ |
1553 | fix0 = _mm_add_ps(fix0,tx); |
1554 | fiy0 = _mm_add_ps(fiy0,ty); |
1555 | fiz0 = _mm_add_ps(fiz0,tz); |
1556 | |
1557 | fjx2 = _mm_add_ps(fjx2,tx); |
1558 | fjy2 = _mm_add_ps(fjy2,ty); |
1559 | fjz2 = _mm_add_ps(fjz2,tz); |
1560 | |
1561 | /************************** |
1562 | * CALCULATE INTERACTIONS * |
1563 | **************************/ |
1564 | |
1565 | /* COULOMB ELECTROSTATICS */ |
1566 | velec = _mm_mul_ps(qq10,rinv10); |
1567 | felec = _mm_mul_ps(velec,rinvsq10); |
1568 | |
1569 | fscal = felec; |
1570 | |
1571 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1572 | |
1573 | /* Calculate temporary vectorial force */ |
1574 | tx = _mm_mul_ps(fscal,dx10); |
1575 | ty = _mm_mul_ps(fscal,dy10); |
1576 | tz = _mm_mul_ps(fscal,dz10); |
1577 | |
1578 | /* Update vectorial force */ |
1579 | fix1 = _mm_add_ps(fix1,tx); |
1580 | fiy1 = _mm_add_ps(fiy1,ty); |
1581 | fiz1 = _mm_add_ps(fiz1,tz); |
1582 | |
1583 | fjx0 = _mm_add_ps(fjx0,tx); |
1584 | fjy0 = _mm_add_ps(fjy0,ty); |
1585 | fjz0 = _mm_add_ps(fjz0,tz); |
1586 | |
1587 | /************************** |
1588 | * CALCULATE INTERACTIONS * |
1589 | **************************/ |
1590 | |
1591 | /* COULOMB ELECTROSTATICS */ |
1592 | velec = _mm_mul_ps(qq11,rinv11); |
1593 | felec = _mm_mul_ps(velec,rinvsq11); |
1594 | |
1595 | fscal = felec; |
1596 | |
1597 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1598 | |
1599 | /* Calculate temporary vectorial force */ |
1600 | tx = _mm_mul_ps(fscal,dx11); |
1601 | ty = _mm_mul_ps(fscal,dy11); |
1602 | tz = _mm_mul_ps(fscal,dz11); |
1603 | |
1604 | /* Update vectorial force */ |
1605 | fix1 = _mm_add_ps(fix1,tx); |
1606 | fiy1 = _mm_add_ps(fiy1,ty); |
1607 | fiz1 = _mm_add_ps(fiz1,tz); |
1608 | |
1609 | fjx1 = _mm_add_ps(fjx1,tx); |
1610 | fjy1 = _mm_add_ps(fjy1,ty); |
1611 | fjz1 = _mm_add_ps(fjz1,tz); |
1612 | |
1613 | /************************** |
1614 | * CALCULATE INTERACTIONS * |
1615 | **************************/ |
1616 | |
1617 | /* COULOMB ELECTROSTATICS */ |
1618 | velec = _mm_mul_ps(qq12,rinv12); |
1619 | felec = _mm_mul_ps(velec,rinvsq12); |
1620 | |
1621 | fscal = felec; |
1622 | |
1623 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1624 | |
1625 | /* Calculate temporary vectorial force */ |
1626 | tx = _mm_mul_ps(fscal,dx12); |
1627 | ty = _mm_mul_ps(fscal,dy12); |
1628 | tz = _mm_mul_ps(fscal,dz12); |
1629 | |
1630 | /* Update vectorial force */ |
1631 | fix1 = _mm_add_ps(fix1,tx); |
1632 | fiy1 = _mm_add_ps(fiy1,ty); |
1633 | fiz1 = _mm_add_ps(fiz1,tz); |
1634 | |
1635 | fjx2 = _mm_add_ps(fjx2,tx); |
1636 | fjy2 = _mm_add_ps(fjy2,ty); |
1637 | fjz2 = _mm_add_ps(fjz2,tz); |
1638 | |
1639 | /************************** |
1640 | * CALCULATE INTERACTIONS * |
1641 | **************************/ |
1642 | |
1643 | /* COULOMB ELECTROSTATICS */ |
1644 | velec = _mm_mul_ps(qq20,rinv20); |
1645 | felec = _mm_mul_ps(velec,rinvsq20); |
1646 | |
1647 | fscal = felec; |
1648 | |
1649 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1650 | |
1651 | /* Calculate temporary vectorial force */ |
1652 | tx = _mm_mul_ps(fscal,dx20); |
1653 | ty = _mm_mul_ps(fscal,dy20); |
1654 | tz = _mm_mul_ps(fscal,dz20); |
1655 | |
1656 | /* Update vectorial force */ |
1657 | fix2 = _mm_add_ps(fix2,tx); |
1658 | fiy2 = _mm_add_ps(fiy2,ty); |
1659 | fiz2 = _mm_add_ps(fiz2,tz); |
1660 | |
1661 | fjx0 = _mm_add_ps(fjx0,tx); |
1662 | fjy0 = _mm_add_ps(fjy0,ty); |
1663 | fjz0 = _mm_add_ps(fjz0,tz); |
1664 | |
1665 | /************************** |
1666 | * CALCULATE INTERACTIONS * |
1667 | **************************/ |
1668 | |
1669 | /* COULOMB ELECTROSTATICS */ |
1670 | velec = _mm_mul_ps(qq21,rinv21); |
1671 | felec = _mm_mul_ps(velec,rinvsq21); |
1672 | |
1673 | fscal = felec; |
1674 | |
1675 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1676 | |
1677 | /* Calculate temporary vectorial force */ |
1678 | tx = _mm_mul_ps(fscal,dx21); |
1679 | ty = _mm_mul_ps(fscal,dy21); |
1680 | tz = _mm_mul_ps(fscal,dz21); |
1681 | |
1682 | /* Update vectorial force */ |
1683 | fix2 = _mm_add_ps(fix2,tx); |
1684 | fiy2 = _mm_add_ps(fiy2,ty); |
1685 | fiz2 = _mm_add_ps(fiz2,tz); |
1686 | |
1687 | fjx1 = _mm_add_ps(fjx1,tx); |
1688 | fjy1 = _mm_add_ps(fjy1,ty); |
1689 | fjz1 = _mm_add_ps(fjz1,tz); |
1690 | |
1691 | /************************** |
1692 | * CALCULATE INTERACTIONS * |
1693 | **************************/ |
1694 | |
1695 | /* COULOMB ELECTROSTATICS */ |
1696 | velec = _mm_mul_ps(qq22,rinv22); |
1697 | felec = _mm_mul_ps(velec,rinvsq22); |
1698 | |
1699 | fscal = felec; |
1700 | |
1701 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1702 | |
1703 | /* Calculate temporary vectorial force */ |
1704 | tx = _mm_mul_ps(fscal,dx22); |
1705 | ty = _mm_mul_ps(fscal,dy22); |
1706 | tz = _mm_mul_ps(fscal,dz22); |
1707 | |
1708 | /* Update vectorial force */ |
1709 | fix2 = _mm_add_ps(fix2,tx); |
1710 | fiy2 = _mm_add_ps(fiy2,ty); |
1711 | fiz2 = _mm_add_ps(fiz2,tz); |
1712 | |
1713 | fjx2 = _mm_add_ps(fjx2,tx); |
1714 | fjy2 = _mm_add_ps(fjy2,ty); |
1715 | fjz2 = _mm_add_ps(fjz2,tz); |
1716 | |
1717 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1718 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1719 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1720 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1721 | |
1722 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1723 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1724 | |
1725 | /* Inner loop uses 243 flops */ |
1726 | } |
1727 | |
1728 | /* End of innermost loop */ |
1729 | |
1730 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1731 | f+i_coord_offset,fshift+i_shift_offset); |
1732 | |
1733 | /* Increment number of inner iterations */ |
1734 | inneriter += j_index_end - j_index_start; |
1735 | |
1736 | /* Outer loop uses 18 flops */ |
1737 | } |
1738 | |
1739 | /* Increment number of outer iterations */ |
1740 | outeriter += nri; |
1741 | |
1742 | /* Update outer/inner flops */ |
1743 | |
1744 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*18 + inneriter *243; |
1745 | } |